CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,340,714 | O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1 |
162,669,353 | CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O |
88,891,007 | CC(C)[C@H]1CCCC[C@@H]1OC(=O)C1C(c2ccc(F)c(Br)c2)=NCC1(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F |
164,559,112 | CNc1c(N)ncc(Oc2cnn3cc(N(C)C(=O)OC(C)(C)C)ccc23)c1Cl |
69,132,090 | Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ncc(-c3cccnc3)[nH]2)n1 |
154,110,847 | CN(C)[Si](C)(C)N1[Si](C)(C)N([Si](C)(C)N(C)C)[Si]1(C)C |
44,197,706 | COc1c(C)cc(C2CCc3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cn3C2)cc1C |
144,566,446 | CCCCCn1ccc2c(-c3cc4ccccc4[nH]3)ncnc21.COS(N)=O |
10,031,482 | C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O |
157,922,606 | COP(=O)(O)OCCCCSCC(=O)NCCOCCOCC(=O)C[C@@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C)C(=O)C[C@@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O |
167,661,811 | Cc1cc(C(C)(C)C)n(CC2CCN(CC(C)(F)F)C2)n1 |
136,103,255 | CCc1cc(=O)[nH]c(C2(N)CCCCC2)n1 |
140,391,121 | O=C(O)/C=C(\S/C(=C\C(=O)O)C(=O)O)C(=O)O |
163,375,528 | Cc1cc2c(N[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1 |
75,376,397 | Cc1ccnc(N[C@@H]2C=C[C@H](CO)C2)n1 |
41,005,875 | Cc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3F)c(Cl)c1)C(C#N)=C(N)O2 |
140,709,184 | COc1cc(-c2c(-n3ccnn3)ccc(Cl)c2F)nc(OC(=O)C(F)(F)F)n1 |
157,904,311 | CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)O.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O.NCC(=O)O |
157,214,718 | CCCCC(CC)COCC(O)CN(CCNCCN)CCNCCN(CC(O)COCCC[Si](OC)(OC)OC)CC(O)COCCC[Si](OC)(OC)OC.CCCCC(CC)COCC(O)CN(CCNCCNCCN)CCN(CC(O)COCCC[Si](OC)(OC)OC)CC(O)COCCC[Si](OC)(OC)OC |
2,776,500 | O=Cc1ccc(Oc2ccccc2)nc1 |
167,010,422 | CC(C)(C)OC(=O)Nc1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1 |
156,107,351 | CCC[C@H](C[C@@H](C)NC(=O)c1cc(NN)c(N)cc1C)N1Cc2cnc(Nc3cc(C)cc(OC)c3)nc2C1 |
162,674,630 | Cc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c[nH]c3ccccc23)cc1 |
93,913,835 | CC(C)(C)[C@H](Cn1ccnc1)NC(=O)NCc1ccco1 |
42,154,931 | CCC(=O)N1CC[C@]2(CCCN(Cc3cccc(OC)c3)C2=O)C1 |
89,603,672 | CC1(C)CC(Nc2ncc(C(=O)O)c3c2C2CCC3C2)CCO1 |
22,707,937 | CCCCCCN1CCC(C)(c2cccc(-c3ncn[nH]3)c2)C(C)C1 |
54,510,578 | C=CCOc1ccc(C2CCC(CC=CC)CC2)cc1CCC |
160,094,345 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOC.CCC(C)(C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)C(=O)OCCCCCCC(F... |
20,464,414 | C=C(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(COc3ccccc3)SC21 |
159,491,094 | CC(C)C(C(=O)N1CC(O)CC1C(=O)NCc1ccc(C#N)cc1C(C)(C)C)N1Cc2ccccc2C1=O.CC(C)C(C(=O)N1CC(O)CC1C(=O)NCc1ccc(Cl)cc1C(C)(C)C)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1.Cc1nocc1-c1ccc(CNC(=O)C2CC(O)CN... |
2,128,933 | Cc1cc(C(=O)COc2ccc(-n3cnnn3)cc2)c(C)n1Cc1cccs1 |
42,485,963 | COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@@H]1c1ccc(C)cc1 |
14,988,370 | COc1ccc(C(=O)O)cc1NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
12,035,567 | CC(=O)OC1CCN(C(=O)Cl)CC1 |
136,079,793 | [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC3CCN(CCC(=O)OCC)CC3)c2F)c1 |
153,635,698 | C[C@H]1CN(c2ccc(Nc3ncc(-c4ccc(C(F)(F)F)nc4)c(-c4cn(C)c5ccccc45)n3)cc2)CCN1 |
153,884,978 | CCNc1ncon1 |
160,216,762 | CC(C)(CO)[C@@H](OS(=O)(=O)CCCS(=O)(=O)O[C@@H](C(N)=O)C(C)(C)CO)C(N)=O.CC1(C)COC(=O)[C@@H]1OS(=O)(=O)CCCS(=O)(=O)O[C@H]1C(=O)OCC1(C)C.CN |
67,338,859 | COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2OCc2ccccc2)cc1OC(C)=O |
135,680,148 | C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O |
158,391,543 | Cc1ccc(C(N)=O)c(-n2cc(-c3cncc(CN4CC[C@H](F)C4)c3)nn2)n1 |
146,560,769 | CNc1cc(Nc2cccn(C3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@]3(C)OC)cnn12 |
155,307,085 | O=NC(=O)CCCCOc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 |
124,890,215 | CC(C)[C@H]1OCCC[C@H]1CNC(=O)N1CCCSCC1 |
118,665,301 | Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4[nH]nc5ccc(Cl)cc45)ccn3)cc2c1 |
89,703,866 | CSC1CCC=CC1NC(S)NC1CCCC(C2NC3CC=NCC3S2)C1 |
163,995,342 | CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(CN)Cc1ccccc1)OC)N(C)C(=O)C(NC(=O)C1(C)CCCN1C)C(C)C |
128,994,476 | Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)c2scnc2C)on1 |
139,851,599 | CCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)F)cc4)ccc3c2)CC1 |
161,697,349 | [Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2c(-n3cccn3)cccc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2cc(-n3cccn3)ccc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2ccc(-n3cccn3)cc21.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c(-c3nc4ccccc4s3)ccc2c2cccc(-n3cccn3)c21 |
11,903,971 | CC(C)(C)C(=O)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 |
144,825,426 | N#CC1(NC(=O)C2CCCCC2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(C4CCCCO4)s3)cc2)CC1 |
141,640,359 | O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@@H](C2)C3(O)C2CO2)c1 |
160,570,435 | [BH]SOCC(C)(C)C1(OC)O[C@H](CC=C)CCC1O.[BH]SOCC(C)(C)C1=CCC[C@@H](CC=C)O1.[BH]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1O |
124,495,685 | CCCN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1 |
88,601,731 | CC1=CNC(=S)c2ccccc2O1 |
165,404,254 | CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CN(C)C5)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC1 |
149,158,646 | CCNc1nc(OC)c(C(=O)N2CCNCC2C2CCCCC2)nc1Cl |
19,632,433 | CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C |
24,902,005 | Fc1ccc(-c2ccnc(Cl)n2)cc1F |
100,614,692 | CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 |
143,046,198 | CC1CC(c2ccc(CCCC(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3ccccc3-4)cc2)=CC=C1C(C)C(Cc1ccc2c3c(cccc13)-c1ccccc1-2)c1ccc(-c2ccccc2)cc1 |
118,944,279 | [O-][S+](c1ccccc1)c1ccc2c(c1)c1cc(-c3ccc(-c4cc5ccccc5c5c4oc4cc6ccccc6cc45)cc3)ccc1n2-c1ccccc1 |
128,841,196 | CC(C)(C)c1ccncc1CN1C(=O)[C@H]2CCCCN2C1=O |
68,369,906 | CCc1ccc(OCC2CCC(c3ccc(-c4ccc(C)cc4)c(F)c3F)CC2)c(F)c1 |
95,831,241 | CCCc1cc(C(=O)N2CCC[C@@H](c3nc(C)c4c(n3)N(CC3CC3)C(=O)CC4)C2)no1 |
9,689,137 | C/C(CC(C)C)=N\NC(=O)CC#N |
93,177,553 | CC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 |
146,655,287 | c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3O2)c2cccnc2-c2ncccc21 |
160,271,666 | O=C(NCc1ccncc1)Nc1ccc(CS(=O)(=O)Cc2cccc(F)c2)cc1 |
169,257,062 | COc1cc(C(C)(C)C)ccc1-c1cc(=O)c2cc(F)ccc2[nH]1 |
145,511,372 | CCCOc1cc(C(=O)Nc2ccc(C)c(NC3NCCC(C4CCCNC4)N3)c2)ccc1S(C)(=O)=O |
86,817,046 | COc1ccc(C)cc1C1(CNC(=O)C(F)(F)Cl)CCOCC1 |
145,967,182 | COc1cc(N2C(=O)CN(Cc3ccccc3)C2=S)cc(OC)c1OC |
68,084,708 | CN(C)Cc1cc(Nc2ccnc(N)n2)cc2cn[nH]c12 |
70,501,635 | CCOC(=O)CC(=O)COCC(C)(CNC(=O)c1ccccc1)[Si](C)(C)N1CCC1=O |
142,431,253 | COCCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C#N)c3)CC2)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1 |
100,676,385 | CC(C)(C)NC(=O)N1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1 |
94,776,855 | C[C@H](O)Cc1cccc(Cl)c1Cl |
137,511,432 | CCOCc1nc2c(NC(=O)[C@H](CCCCNC(=O)O)NC(C)=O)nc3ccccc3c2n1CC(C)(C)O |
124,110,097 | CN(c1cnc(C#N)c(Cl)n1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 |
170,646,905 | CCCc1ccc(C(=O)OC)cc1[C@@H](C)c1ccccc1C |
70,260,140 | CCC(N)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
40,653,589 | O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1)[C@@H]1CCCN1 |
142,842,871 | CC.CCCCN(CCCC)C(C)=O |
156,667,134 | [C-]#[N+]c1ccc(C#N)c(-c2cc3c4cc5c(cc4c(-c4cc(C)ccc4C)cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)c1 |
158,228,517 | C=Cc1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1.C=Cc1cccc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1.CCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(C)CC)cc4)cc3)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2ccc(C)cc2-c2cc(C)ccc21.CCCCCCCCn1c2ccc(C)cc2c2cc(C)ccc21.CCCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CCCC)cc4)cc3)cc2)cc1.PP(... |
87,206,798 | O=C(O)C(Cl)(C(=O)O)C(Cl)(Cl)C(Cl)C(Cl)Cl |
69,193,067 | CN1CCN(Cc2cccc(Nc3ncc4c(=O)c(C(=O)O)cn(-c5ccc6c(c5)CCC6)c4n3)c2)CC1 |
71,603,246 | O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NO |
97,166,962 | CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2ccccc2Cl)C1 |
171,088,553 | C=C/C=C\C=C(/CC)C(=O)CC(NC(=O)CCC)C(=O)NC(O)CC(O)/C(=C/C=C\C=C)CNC(=O)CCC.CCCC(N)=O.CCCCCO.[W] |
59,306,714 | CCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc4[nH]c5ccccc5c4c3)cc2)cc1 |
144,644,485 | CCCN1C[C@@H](NC(=O)N(C)CCc2ccccc2)C[C@@H]2CC(=O)CCC21 |
146,350,230 | CCC(C)c1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12 |
45,254,482 | Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccccc2Cl)n(C)c1=O |
59,019,244 | CC(C)C(C)(C)Cc1ccncc1 |
136,997,464 | Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c3O)n2)cc1S(=O)(=O)O |
122,470,070 | C=C(C)c1ncc(C)nc1-c1cccc(C)c1 |
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